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

• ChemBase编号: 605102
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)Cc1nccn1C
• InChI: InChI=1S/C19H21N7O/c1-13-21-15-6-4-5-7-17(15)26(13)11-14-10-16(23-22-14)19(27)25(3)12-18-20-8-9-24(18)2/h4-10H,11-12H2,1-3H3,(H,22,23)
• InChIKey: AWSRFFBTWUAJOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4791975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.060286015
• LogD (pH = 7.4): 1.0988768
• Log P: 1.1415914
• 摩尔折射率: 102.7743 cm^3
• 极化性: 39.259468 Å^3
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.88
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5