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

• ChemBase编号: 738079
• 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)cc(n[nH]1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1[nH]nc(c1)C(C)C)C
• InChI: InChI=1S/C19H32N4O/c1-13(2)16-10-17(21-20-16)19(24)23-9-5-8-22(11-15-6-7-15)18(12-23)14(3)4/h10,13-15,18H,5-9,11-12H2,1-4H3,(H,20,21)
• InChIKey: TXSJTESMJSEKBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.963202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48738736
• LogD (pH = 7.4): 0.888426
• Log P: 2.2953439
• 摩尔折射率: 98.5595 cm^3
• 极化性: 37.587 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.53
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5