N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 824464
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1n[nH]c3c1CCC3)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H24N6O2/c1-25-17-7-6-12(10-15(17)22-19(25)20-8-9-27-2)18(26)21-11-16-13-4-3-5-14(13)23-24-16/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,20,22)(H,21,26)(H,23,24)
• InChIKey: PCILKUXHGOULQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[(2-methoxyethyl)amino]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(2-methoxyethyl)amino]-1-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.422671
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.97438323
• LogD (pH = 7.4): 1.5329272
• Log P: 1.5494573
• 摩尔折射率: 105.2414 cm^3
• 极化性: 39.47388 Å^3
• 极化表面积: 96.86 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: 3
• Log P: 1.48
• LOG S: -3.15
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 7