N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 794079
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-9-15(2)25(23-14)12-20(5-6-20)11-21-19(27)16-3-4-18-17(10-16)22-13-24(18)7-8-26/h3-4,9-10,13,26H,5-8,11-12H2,1-2H3,(H,21,27)
• InChIKey: JEWCPIZXTHDRPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5871105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9258647
• LogD (pH = 7.4): 0.99484813
• Log P: 0.9958158
• 摩尔折射率: 114.6887 cm^3
• 极化性: 40.104733 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7