1-(2-hydroxyethyl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 688655
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCC1(Cn3c(ncc3)C)CC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H23N5O2/c1-14-20-6-7-23(14)12-19(4-5-19)11-21-18(26)15-2-3-17-16(10-15)22-13-24(17)8-9-25/h2-3,6-7,10,13,25H,4-5,8-9,11-12H2,1H3,(H,21,26)
• InChIKey: CEOXNZLXTATFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.587123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6139863
• LogD (pH = 7.4): 0.22100739
• Log P: 0.46529505
• 摩尔折射率: 98.3363 cm^3
• 极化性: 38.35137 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.07
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7