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

• ChemBase编号: 689580
• 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)NCCCn1nc(cc1C)C)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C22H29N5O3/c1-14-12-15(2)26(25-14)11-3-10-23-21(29)16-4-9-20-19(13-16)24-22(30)27(20)17-5-7-18(28)8-6-17/h4,9,12-13,17-18,28H,3,5-8,10-11H2,1-2H3,(H,23,29)(H,24,30)/t17-,18-
• InChIKey: JAOWIYZQTQXUQV-IYARVYRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.730648
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2946899
• LogD (pH = 7.4): 1.2977087
• Log P: 1.2977493
• 摩尔折射率: 127.3685 cm^3
• 极化性: 43.01368 Å^3
• 极化表面积: 99.49 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: 1.6
• LOG S: -4.61
• 极化表面积: 104.94 Å^2
• 可自由旋转的化学键: 6