4-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-1-(cyclopropylmethyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 313634
• 分子式: C18H29ClN4O
• 平均质量: 352.90206
• 单一同位素质量: 352.20298925
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1nn(c(c1Cl)C)C)C
• InChI: InChI=1S/C18H29ClN4O/c1-12(2)15-11-23(9-5-8-22(15)10-14-6-7-14)18(24)17-16(19)13(3)21(4)20-17/h12,14-15H,5-11H2,1-4H3
• InChIKey: JUWFOLJJNXVGAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-1-(cyclopropylmethyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1-(cyclopropylmethyl)-2-isopropyl-1,4-diazepane
• 别名: 4-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-1-(cyclopropylmethyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41325995
• LogD (pH = 7.4): 1.0693285
• Log P: 2.8802814
• 摩尔折射率: 109.6876 cm^3
• 极化性: 37.594006 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4