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

• ChemBase编号: 699911
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1oc(cc1)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(o1)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C22H33N5O2/c1-4-27-20-9-7-17(23-15-18-8-6-16(2)29-18)14-19(20)21(24-27)22(28)26-11-5-10-25(3)12-13-26/h6,8,17,23H,4-5,7,9-15H2,1-3H3
• InChIKey: XPPZJVIRESZLPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3081331
• LogD (pH = 7.4): 0.11017287
• Log P: 1.4884449
• 摩尔折射率: 126.8938 cm^3
• 极化性: 43.504078 Å^3
• 极化表面积: 66.54 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.42
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 4