N-methyl-2-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 594873
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1n[nH]c(c1)CCC)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1ccc2c(c1)[nH]c(=O)n2[C@@H]1CC[C@H](CC1)O)C
• InChI: InChI=1S/C22H29N5O3/c1-3-4-15-12-16(25-24-15)13-26(2)21(29)14-5-10-20-19(11-14)23-22(30)27(20)17-6-8-18(28)9-7-17/h5,10-12,17-18,28H,3-4,6-9,13H2,1-2H3,(H,23,30)(H,24,25)/t17-,18-
• InChIKey: VHJQWTQUIYOTAA-IYARVYRRSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(trans-4-hydroxycyclohexyl)-N-methyl-2-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.727536
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1775932
• LogD (pH = 7.4): 2.1777308
• Log P: 2.1777346
• 摩尔折射率: 116.7187 cm^3
• 极化性: 43.08877 Å^3
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.17
• LOG S: -3.74
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 6