N-ethyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 553075
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)CC1CCCO1
• InChI: InChI=1S/C20H25N5O2/c1-3-24(13-16-7-6-10-27-16)20(26)18-11-15(22-23-18)12-25-14(2)21-17-8-4-5-9-19(17)25/h4-5,8-9,11,16H,3,6-7,10,12-13H2,1-2H3,(H,22,23)
• InChIKey: BCHOOFLWYIOZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-ethyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.487981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3609791
• LogD (pH = 7.4): 1.9891698
• Log P: 2.0141428
• 摩尔折射率: 103.9865 cm^3
• 极化性: 40.26245 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 0.42
• LOG S: -2.24
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6