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

• ChemBase编号: 479421
• 分子式: C23H33N5OS
• 平均质量: 427.60602
• 单一同位素质量: 427.2405817
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1nc(sc1)C)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1csc(n1)C)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H33N5OS/c1-4-11-28-21-10-9-19(26(3)15-18-16-30-17(2)24-18)14-20(21)22(25-28)23(29)27-12-7-5-6-8-13-27/h4,16,19H,1,5-15H2,2-3H3
• InChIKey: WDQAUSGONKHFID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)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: 0
• LogD (pH = 5.5): 1.3685158
• LogD (pH = 7.4): 2.9496295
• Log P: 3.2373116
• 摩尔折射率: 134.0164 cm^3
• 极化性: 46.40224 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.65
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6