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

• ChemBase编号: 391701
• 分子式: C22H26F2N4O
• 平均质量: 400.4648464
• 单一同位素质量: 400.20746791
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(c(F)ccc1)F)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C22H26F2N4O/c1-2-10-28-19-9-8-16(25-14-15-6-5-7-18(23)20(15)24)13-17(19)21(26-28)22(29)27-11-3-4-12-27/h2,5-7,16,25H,1,3-4,8-14H2
• InChIKey: YBSWPAHBRMELGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluorophenyl)methyl]-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2,3-difluorophenyl)methyl]-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2,3-difluorobenzyl)-3-(1-pyrrolidinylcarbonyl)-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): 0.57555723
• LogD (pH = 7.4): 2.2456543
• Log P: 3.3872008
• 摩尔折射率: 120.8256 cm^3
• 极化性: 40.690372 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -6.37
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6