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

• ChemBase编号: 823532
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H32N4O/c1-4-6-17-16(11-20-21-17)19(24)23-10-5-9-22(12-15-7-8-15)18(13-23)14(2)3/h11,14-15,18H,4-10,12-13H2,1-3H3,(H,20,21)
• InChIKey: PMQAQDWNQFDFIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.468227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50413704
• LogD (pH = 7.4): 0.8785164
• Log P: 2.8436236
• 摩尔折射率: 98.7085 cm^3
• 极化性: 37.585884 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.04
• LOG S: -4.22
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6