5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 771972
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(CC1CN(CC1)C(C)C)C
• Canonical SMILES: CC(N1CCC(C1)CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C)C
• InChI: InChI=1S/C21H28N6O/c1-15(2)26-9-8-16(12-26)11-25(3)21(28)19-10-17(23-24-19)13-27-14-22-18-6-4-5-7-20(18)27/h4-7,10,14-16H,8-9,11-13H2,1-3H3,(H,23,24)
• InChIKey: QJSXWBPMMXCASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(1-isopropylpyrrolidin-3-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[(1-isopropyl-3-pyrrolidinyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 111.2792 cm^3
• 极化性: 43.02245 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.800893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.687078
• LogD (pH = 7.4): -0.09778354
• Log P: 1.2630339

Provided by Chembridge

• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.54