4-(cyclopropylmethyl)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 321908
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H32N4O2/c1-5-9-24-15(4)17(11-21-24)20(26)22-10-8-19(25)23(12-16-6-7-16)18(13-22)14(2)3/h11,14,16,18H,5-10,12-13H2,1-4H3
• InChIKey: NNUACIOESWLXQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0464735
• LogD (pH = 7.4): 2.0465176
• Log P: 2.046518
• 摩尔折射率: 114.0425 cm^3
• 极化性: 39.04393 Å^3
• 极化表面积: 58.44 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: 1.89
• LOG S: -3.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6