1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 464699
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)CCc2c(n(nc2C)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]c2c(n1)c(C)ccc2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H27N5O/c1-13-7-5-8-17-20(13)23-21(22-17)18-9-6-12-26(18)19(27)11-10-16-14(2)24-25(4)15(16)3/h5,7-8,18H,6,9-12H2,1-4H3,(H,22,23)
• InChIKey: DNKMLDWTFRJHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 4-methyl-2-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.904267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.466588
• LogD (pH = 7.4): 2.6665194
• Log P: 2.6698368
• 摩尔折射率: 117.4044 cm^3
• 极化性: 41.465504 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.58
• LOG S: -4.07
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4