2-{1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 733478
• 分子式: C18H19ClN4
• 平均质量: 326.82326
• 单一同位素质量: 326.12982431
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2c(Cl)cncc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1ccncc1Cl
• InChI: InChI=1S/C18H19ClN4/c1-12-4-5-15-16(9-12)22-18(21-15)17-3-2-8-23(17)11-13-6-7-20-10-14(13)19/h4-7,9-10,17H,2-3,8,11H2,1H3,(H,21,22)
• InChIKey: ZGJCIAKJVDQULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• 别名: 2-{1-[(3-chloropyridin-4-yl)methyl]pyrrolidin-2-yl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.613702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5867424
• LogD (pH = 7.4): 3.476341
• Log P: 3.5160878
• 摩尔折射率: 92.4262 cm^3
• 极化性: 36.997456 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.1
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3