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

• ChemBase编号: 660688
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(c2cc(n[nH]2)C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(n(nc1)C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1n[nH]c(c1)c1cnn(c1C)C)C
• InChI: InChI=1S/C21H32N6O/c1-14(2)20-13-27(9-5-8-26(20)12-16-6-7-16)21(28)19-10-18(23-24-19)17-11-22-25(4)15(17)3/h10-11,14,16,20H,5-9,12-13H2,1-4H3,(H,23,24)
• InChIKey: YETFJDGIIAPYMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.866986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1656607
• LogD (pH = 7.4): 0.28244564
• Log P: 1.6071272
• 摩尔折射率: 123.5839 cm^3
• 极化性: 43.426006 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.21
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5