1-(cyclopropylmethyl)-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 648344
• 分子式: C20H36N4
• 平均质量: 332.52664
• 单一同位素质量: 332.29399717
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCN(C(C1)C(C)C)CC1CC1)C
• InChI: InChI=1S/C20H36N4/c1-5-9-24-14-19(17(4)21-24)13-22-10-6-11-23(12-18-7-8-18)20(15-22)16(2)3/h14,16,18,20H,5-13,15H2,1-4H3
• InChIKey: PNGREFOBYFOWMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46096036
• LogD (pH = 7.4): 0.32724363
• Log P: 3.34493
• 摩尔折射率: 113.6401 cm^3
• 极化性: 39.895218 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.53
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7