4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(cyclopropylmethyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 534848
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H30N4O/c1-13(2)17-12-23(10-4-9-22(17)11-14-7-8-14)19(24)18-15-5-3-6-16(15)20-21-18/h13-14,17H,3-12H2,1-2H3,(H,20,21)
• InChIKey: VPSDPNBLPOPHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(cyclopropylmethyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(cyclopropylmethyl)-2-isopropyl-1,4-diazepane
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.940919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59765834
• LogD (pH = 7.4): 0.83618164
• Log P: 2.7247787
• 摩尔折射率: 97.4298 cm^3
• 极化性: 36.785397 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.02
• LOG S: -3.33
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4