1-(cyclopropylmethyl)-4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 610032
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1)C
• InChI: InChI=1S/C20H34N4O/c1-5-9-24-13-18(16(4)21-24)20(25)23-11-6-10-22(12-17-7-8-17)19(14-23)15(2)3/h13,15,17,19H,5-12,14H2,1-4H3
• InChIKey: BEZTXHQQXMQBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-(3-methyl-1-propylpyrazole-4-carbonyl)-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.64459705
• LogD (pH = 7.4): 0.74168533
• Log P: 2.7015257
• 摩尔折射率: 113.9692 cm^3
• 极化性: 39.346943 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6