1-methyl-2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 407790
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2c(n(nc2)CCC)C)CCC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H25N5O/c1-4-11-25-14(2)15(13-21-25)20(26)24-12-7-10-18(24)19-22-16-8-5-6-9-17(16)23(19)3/h5-6,8-9,13,18H,4,7,10-12H2,1-3H3
• InChIKey: ZTRRINKWHHEZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-[1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-2-yl]-1,3-benzodiazole
• 别名: 1-methyl-2-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.623452
• LogD (pH = 7.4): 2.7022066
• Log P: 2.7033176
• 摩尔折射率: 113.2886 cm^3
• 极化性: 39.488476 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.56
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4