N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N,5-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 738209
• 分子式: C18H21ClN6O
• 平均质量: 372.85194
• 单一同位素质量: 372.146537
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C18H21ClN6O/c1-23-6-3-7-25-13(10-23)9-16(22-25)18(26)24(2)11-17-20-14-5-4-12(19)8-15(14)21-17/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,21)
• InChIKey: ADMMZEPTGDRSOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N,5-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N,5-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N,5-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.36787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08610095
• LogD (pH = 7.4): 1.3701472
• Log P: 1.5227238
• 摩尔折射率: 112.4327 cm^3
• 极化性: 39.365005 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.15
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3