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

• ChemBase编号: 737096
• 分子式: C22H26F2N4O2
• 平均质量: 416.4642464
• 单一同位素质量: 416.20238253
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(cc(cc1)F)F)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(cc1F)F)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H26F2N4O2/c1-2-7-28-20-6-5-17(25-14-15-3-4-16(23)12-19(15)24)13-18(20)21(26-28)22(29)27-8-10-30-11-9-27/h2-4,12,17,25H,1,5-11,13-14H2
• InChIKey: IXKOEGHSUZAJAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2,4-difluorobenzyl)-3-(4-morpholinylcarbonyl)-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): -0.080306925
• LogD (pH = 7.4): 1.5738586
• Log P: 2.762903
• 摩尔折射率: 122.3591 cm^3
• 极化性: 41.4215 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.9
• LOG S: -4.66
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6