3-(azepane-1-carbonyl)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 825141
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1oc(cc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccc(o1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-15-7-9-17(27-15)14-22-16-8-10-19-18(13-16)20(23-24(19)2)21(26)25-11-5-3-4-6-12-25/h7,9,16,22H,3-6,8,10-14H2,1-2H3
• InChIKey: XTLIVQIUPHHKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-methyl-N-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12386081
• LogD (pH = 7.4): 1.5977455
• Log P: 2.5194924
• 摩尔折射率: 117.9727 cm^3
• 极化性: 40.136932 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.71
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4