2-{1-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-2-yl}-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 428717
• 分子式: C23H27N7
• 平均质量: 401.50738
• 单一同位素质量: 401.2327939
• SMILES: c1(c(nn(c1C)CC)C)c1nc(N2C(c3nc4c([nH]3)cccc4C)CCC2)ncc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)N1CCCC1c1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C23H27N7/c1-5-30-16(4)20(15(3)28-30)17-11-12-24-23(26-17)29-13-7-10-19(29)22-25-18-9-6-8-14(2)21(18)27-22/h6,8-9,11-12,19H,5,7,10,13H2,1-4H3,(H,25,27)
• InChIKey: UVWNNDIZBXMQJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-2-yl}-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-2-yl}-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-2-pyrrolidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.904061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9974174
• LogD (pH = 7.4): 4.197001
• Log P: 4.2003136
• 摩尔折射率: 130.4319 cm^3
• 极化性: 46.9156 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.36
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4