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

• ChemBase编号: 345803
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1[nH]nc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-14(2)19-13-25(10-4-9-24(19)12-16-6-7-16)21(26)18-11-17(22-23-18)20-8-5-15(3)27-20/h5,8,11,14,16,19H,4,6-7,9-10,12-13H2,1-3H3,(H,22,23)
• InChIKey: FCMUJBUZASOUDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5519888
• LogD (pH = 7.4): 0.82895535
• Log P: 1.7060807
• 摩尔折射率: 107.0714 cm^3
• 极化性: 41.73568 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.399768

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.1
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5